N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine

C18H31NOS — CID 5033430

IUPACN-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine
SMILESCC(NCCC1(C(C)C)CCOC(C)(C)C1)c1cccs1
InChIInChI=1S/C18H31NOS/c1-14(2)18(9-11-20-17(4,5)13-18)8-10-19-15(3)16-7-6-12-21-16/h6-7,12,14-15,19H,8-11,13H2,1-5H3
InChIKeyUOPNJHCPFYAALQ-UHFFFAOYSA-N
MW309.52 g/mol
LogP5.02
Rot. Bonds6

About N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine

N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine (PubChem CID 5033430) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine
PubChem CID5033430
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine
SMILESCC(NCCC1(C(C)C)CCOC(C)(C)C1)c1cccs1
InChIInChI=1S/C18H31NOS/c1-14(2)18(9-11-20-17(4,5)13-18)8-10-19-15(3)16-7-6-12-21-16/h6-7,12,14-15,19H,8-11,13H2,1-5H3
InChIKeyUOPNJHCPFYAALQ-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine (CID 5033430) is N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine is CC(NCCC1(C(C)C)CCOC(C)(C)C1)c1cccs1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine?
The InChIKey is UOPNJHCPFYAALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-14(2)18(9-11-20-17(4,5)13-18)8-10-19-15(3)16-7-6-12-21-16/h6-7,12,14-15,19H,8-11,13H2,1-5H3.
What are the key properties of N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine?
N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine has a molecular weight of 309.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 5033430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).